Metabolite Hydroxyterbinafine
- Name
- Hydroxyterbinafine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 307.4293
Monoisotopic: 307.193614427 - Chemical Formula
- C21H25NO
- InChI Key
- GPEJUKJZTGFNKY-XBXARRHUSA-N
- InChI
- InChI=1S/C21H25NO/c1-21(2,17-23)14-7-4-8-15-22(3)16-19-12-9-11-18-10-5-6-13-20(18)19/h4-6,8-13,23H,15-17H2,1-3H3/b8-4+
- IUPAC Name
- (5E)-2,2-dimethyl-7-{methyl[(naphthalen-1-yl)methyl]amino}hept-5-en-3-yn-1-ol
- SMILES
- CN(C\C=C\C#CC(C)(C)CO)CC1=CC=CC2=CC=CC=C12
- Reactions
- Terbinafine Hydroxyterbinafine
- Hydroxyterbinafine Carboxyterbinafine
- Hydroxyterbinafine N-Desmethylhydroxyterbinafine
- Terbinafine Hydroxyterbinafine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.5381798 predictedDarkChem Lite v0.1.0 [M-H]- 167.81248 predictedDeepCCS 1.0 (2019) [M+H]+ 200.4290798 predictedDarkChem Lite v0.1.0 [M+H]+ 170.17049 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.2456798 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.26363 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060890
- ChemSpider
- 10669740
- ChEBI
- 174203
- ZINC
- ZINC000022061237
- Predicted Properties
Property Value Source Water Solubility 0.00233 mg/mL ALOGPS logP 4.86 ALOGPS logP 4.25 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 17.15 Chemaxon pKa (Strongest Basic) 8.86 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 23.47 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 99.85 m3·mol-1 Chemaxon Polarizability 36.56 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon